CID 393733

Nsc696252

Structural Information

Molecular Formula
C16H14N2O4
SMILES
COC1=CC=C(C=C1)C(=O)C#CC2=CN=C(N=C2OC)OC
InChI
InChI=1S/C16H14N2O4/c1-20-13-7-4-11(5-8-13)14(19)9-6-12-10-17-16(22-3)18-15(12)21-2/h4-5,7-8,10H,1-3H3
InChIKey
RQXYHLSYVWOTKE-UHFFFAOYSA-N
Compound name
3-(2,4-dimethoxypyrimidin-5-yl)-1-(4-methoxyphenyl)prop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09537 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10265 165.6
[M+Na]+ 321.08459 175.7
[M-H]- 297.08809 167.0
[M+NH4]+ 316.12919 176.0
[M+K]+ 337.05853 171.4
[M+H-H2O]+ 281.09263 149.9
[M+HCOO]- 343.09357 180.6
[M+CH3COO]- 357.10922 208.0
[M+Na-2H]- 319.07004 168.0
[M]+ 298.09482 164.4
[M]- 298.09592 164.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.